4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H35N5O2S — CID 75547393

IUPAC4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccccc1CSC1=NNC2N(Cc3ccccc3)C(=O)C3CCC(C(=O)NC(C)C)CC3N12
InChIInChI=1S/C28H35N5O2S/c1-18(2)29-25(34)21-13-14-23-24(15-21)33-27(32(26(23)35)16-20-10-5-4-6-11-20)30-31-28(33)36-17-22-12-8-7-9-19(22)3/h4-12,18,21,23-24,27,30H,13-17H2,1-3H3,(H,29,34)
InChIKeyKYWFUDZUMQRANF-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.04
Rot. Bonds6

About 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75547393) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75547393
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccccc1CSC1=NNC2N(Cc3ccccc3)C(=O)C3CCC(C(=O)NC(C)C)CC3N12
InChIInChI=1S/C28H35N5O2S/c1-18(2)29-25(34)21-13-14-23-24(15-21)33-27(32(26(23)35)16-20-10-5-4-6-11-20)30-31-28(33)36-17-22-12-8-7-9-19(22)3/h4-12,18,21,23-24,27,30H,13-17H2,1-3H3,(H,29,34)
InChIKeyKYWFUDZUMQRANF-UHFFFAOYSA-N
XLogP4.04
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75547393) is 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccccc1CSC1=NNC2N(Cc3ccccc3)C(=O)C3CCC(C(=O)NC(C)C)CC3N12.
What is the InChIKey of 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is KYWFUDZUMQRANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-18(2)29-25(34)21-13-14-23-24(15-21)33-27(32(26(23)35)16-20-10-5-4-6-11-20)30-31-28(33)36-17-22-12-8-7-9-19(22)3/h4-12,18,21,23-24,27,30H,13-17H2,1-3H3,(H,29,34).
What are the key properties of 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 505.69 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2-methylphenyl)methylsulfanyl]-5-oxo-N-propan-2-yl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75547393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).